3-(bromomethyl)-5-(4-chloro-3-fluorophenyl)-4-propan-2-yl-1,2,4-triazole

C12H12BrClFN3 — CID 107995911

IUPAC3-(bromomethyl)-5-(4-chloro-3-fluorophenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H12BrClFN3/c1-7(2)18-11(6-13)16-17-12(18)8-3-4-9(14)10(15)5-8/h3-5,7H,6H2,1-2H3
InChIKeyMFIRBAZGFNVQMI-UHFFFAOYSA-N
MW332.60 g/mol
LogP4.21
Rot. Bonds3

About 3-(bromomethyl)-5-(4-chloro-3-fluorophenyl)-4-propan-2-yl-1,2,4-triazole

3-(bromomethyl)-5-(4-chloro-3-fluorophenyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 107995911) has the molecular formula C12H12BrClFN3 and a molecular weight of 332.60 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(4-chloro-3-fluorophenyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(4-chloro-3-fluorophenyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID107995911
Molecular FormulaC12H12BrClFN3
Molecular Weight332.60 g/mol
Exact Mass330.99
IUPAC Name3-(bromomethyl)-5-(4-chloro-3-fluorophenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H12BrClFN3/c1-7(2)18-11(6-13)16-17-12(18)8-3-4-9(14)10(15)5-8/h3-5,7H,6H2,1-2H3
InChIKeyMFIRBAZGFNVQMI-UHFFFAOYSA-N
XLogP4.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.60
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(4-chloro-3-fluorophenyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(4-chloro-3-fluorophenyl)-4-propan-2-yl-1,2,4-triazole (CID 107995911) is 3-(bromomethyl)-5-(4-chloro-3-fluorophenyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(4-chloro-3-fluorophenyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(4-chloro-3-fluorophenyl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(CBr)nnc1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(bromomethyl)-5-(4-chloro-3-fluorophenyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is MFIRBAZGFNVQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFN3/c1-7(2)18-11(6-13)16-17-12(18)8-3-4-9(14)10(15)5-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-(4-chloro-3-fluorophenyl)-4-propan-2-yl-1,2,4-triazole?
3-(bromomethyl)-5-(4-chloro-3-fluorophenyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 332.60 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(4-chloro-3-fluorophenyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 107995911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).